7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid

C17H25NO4 — CID 119350863

IUPAC7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid
SMILESCOc1cccc(C(C)C(=O)NCCCCCCC(=O)O)c1
InChIInChI=1S/C17H25NO4/c1-13(14-8-7-9-15(12-14)22-2)17(21)18-11-6-4-3-5-10-16(19)20/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyLNEMLWDCVPEEOA-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.95
Rot. Bonds10

About 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid

7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid (PubChem CID 119350863) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid
PubChem CID119350863
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid
SMILESCOc1cccc(C(C)C(=O)NCCCCCCC(=O)O)c1
InChIInChI=1S/C17H25NO4/c1-13(14-8-7-9-15(12-14)22-2)17(21)18-11-6-4-3-5-10-16(19)20/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyLNEMLWDCVPEEOA-UHFFFAOYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-fluorophenyl)propanoylamino]pentanoic acid
CID 119235220
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
5-[[2-(3-methoxyphenyl)acetyl]amino]pentanoic acid
CID 62033755
6-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 62034774
7-[[(2R)-2-methoxy-2-phenylacetyl]amino]heptanoic acid
CID 120687217
5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 119234511
4-(2-naphthalen-2-ylpropanoylamino)butanoic acid
CID 119352727
6-[2-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 120686933
4-amino-5-[1-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 64889104
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(3-methoxyphenyl)propanamide
CID 119606161
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid?
The IUPAC name of 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid (CID 119350863) is 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid.
What is the SMILES notation for 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid?
The canonical SMILES for 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid is COc1cccc(C(C)C(=O)NCCCCCCC(=O)O)c1.
What is the InChIKey of 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid?
The InChIKey is LNEMLWDCVPEEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-13(14-8-7-9-15(12-14)22-2)17(21)18-11-6-4-3-5-10-16(19)20/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid?
7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid is sourced from PubChem (CID 119350863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).